(2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C30H39F6N7O2 — CID 145433320

IUPAC(2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESNCCNC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C30H39F6N7O2/c31-29(32,33)22-8-6-21(7-9-22)10-14-39-27(45)23-4-2-16-43(23)25-19-24(40-28(41-25)30(34,35)36)42-17-11-20(12-18-42)3-1-5-26(44)38-15-13-37/h6-9,19-20,23H,1-5,10-18,37H2,(H,38,44)(H,39,45)/t23-/m0/s1
InChIKeyLIUBEVKGXAESCE-QHCPKHFHSA-N
MW643.68 g/mol
LogP4.30
Rot. Bonds12

About (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 145433320) has the molecular formula C30H39F6N7O2 and a molecular weight of 643.68 g/mol. Its IUPAC name is (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID145433320
Molecular FormulaC30H39F6N7O2
Molecular Weight643.68 g/mol
Exact Mass643.31
IUPAC Name(2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESNCCNC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C30H39F6N7O2/c31-29(32,33)22-8-6-21(7-9-22)10-14-39-27(45)23-4-2-16-43(23)25-19-24(40-28(41-25)30(34,35)36)42-17-11-20(12-18-42)3-1-5-26(44)38-15-13-37/h6-9,19-20,23H,1-5,10-18,37H2,(H,38,44)(H,39,45)/t23-/m0/s1
InChIKeyLIUBEVKGXAESCE-QHCPKHFHSA-N
XLogP4.30
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.68
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 90654586
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 145433320) is (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is NCCNC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is LIUBEVKGXAESCE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H39F6N7O2/c31-29(32,33)22-8-6-21(7-9-22)10-14-39-27(45)23-4-2-16-43(23)25-19-24(40-28(41-25)30(34,35)36)42-17-11-20(12-18-42)3-1-5-26(44)38-15-13-37/h6-9,19-20,23H,1-5,10-18,37H2,(H,38,44)(H,39,45)/t23-/m0/s1.
What are the key properties of (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 643.68 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-[4-(2-aminoethylamino)-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).